is a code to calculate symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. It can receive as input bandstructures computed with VASP, Abinit, Quantum Espresso or any code with an interface to Wannier90.

Characteristics

• Any space group - It can be applied to bandstructures of crystals in any of the 230 space groups preserving time-reversal symmetry.

• spinful or spinless - It includes both, single (spinless) and double-valued (spinful) groups. Also, it accepts calculations with spin-orbit coupling corrections.

• Any unit cell - Bandstructures calculated with any choice of the unit cell are welcome: primitive, convenctional,…

• A trace.txt file that can be passed directly to CheckTopologicalMat is generated.

• Adding interfaces to other DFT codes is easy. You are welcome!

Please cite

• Mikel Iraola, Juan L. Mañes, Barry Bradlyn, Titus Neupert, Maia G. Vergniory, Stepan S. Tsirkin. “IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures”. Comp Phys Commun 272, 108226 (2022).

• The double irrep tables are taken from the following applications of the Bilbao Crystallographic Server: http://www.cryst.ehu.es/cryst/representationsDSG.

Contact:

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• GitHub repository: https://github.com/stepan-tsirkin/irrep

Install via pip (PyPI):

pip install irrep